Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 12:49:18 UTC |
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Update Date | 2021-09-26 23:07:30 UTC |
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HMDB ID | HMDB0253919 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | L-Threoninol |
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Description | L-Threoninol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on L-Threoninol. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-threoninol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Threoninol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C4H11NO2 |
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Average Molecular Weight | 105.137 |
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Monoisotopic Molecular Weight | 105.078978598 |
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IUPAC Name | 2-aminobutane-1,3-diol |
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Traditional Name | 2-aminobutane-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(N)CO |
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InChI Identifier | InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3 |
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InChI Key | MUVQIIBPDFTEKM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | 1,2-aminoalcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-aminoalcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organooxygen compound
- Primary aliphatic amine
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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L-Threoninol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C | 1329.6 | Semi standard non polar | 33892256 | L-Threoninol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C | 1373.3 | Standard non polar | 33892256 | L-Threoninol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C | 1319.6 | Standard polar | 33892256 | L-Threoninol,3TMS,isomer #2 | CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 1470.1 | Semi standard non polar | 33892256 | L-Threoninol,3TMS,isomer #2 | CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 1420.1 | Standard non polar | 33892256 | L-Threoninol,3TMS,isomer #2 | CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 1458.2 | Standard polar | 33892256 | L-Threoninol,3TMS,isomer #3 | CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1489.9 | Semi standard non polar | 33892256 | L-Threoninol,3TMS,isomer #3 | CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1446.8 | Standard non polar | 33892256 | L-Threoninol,3TMS,isomer #3 | CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1475.8 | Standard polar | 33892256 | L-Threoninol,4TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1566.6 | Semi standard non polar | 33892256 | L-Threoninol,4TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1507.0 | Standard non polar | 33892256 | L-Threoninol,4TMS,isomer #1 | CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1347.4 | Standard polar | 33892256 | L-Threoninol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1948.2 | Semi standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2001.7 | Standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1772.7 | Standard polar | 33892256 | L-Threoninol,3TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2085.4 | Semi standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2072.8 | Standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1820.5 | Standard polar | 33892256 | L-Threoninol,3TBDMS,isomer #3 | CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2072.8 | Semi standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #3 | CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2091.3 | Standard non polar | 33892256 | L-Threoninol,3TBDMS,isomer #3 | CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1845.2 | Standard polar | 33892256 | L-Threoninol,4TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2355.9 | Semi standard non polar | 33892256 | L-Threoninol,4TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2315.6 | Standard non polar | 33892256 | L-Threoninol,4TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1869.6 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03e9-9000000000-93aed6cd5fc039113cb2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Threoninol GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 10V, Positive-QTOF | splash10-059i-9400000000-f16d98a2c13364313e69 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 20V, Positive-QTOF | splash10-000f-9000000000-78c1272f6943138f4551 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 40V, Positive-QTOF | splash10-0005-9000000000-d73ba29569457af8dcf6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 10V, Negative-QTOF | splash10-0udi-2900000000-be84f2ac52b938276c51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 20V, Negative-QTOF | splash10-0a4i-9000000000-e03a1f50c95806e70eec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-Threoninol 40V, Negative-QTOF | splash10-052f-9000000000-df418a0197470aec21fd | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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